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PUBCHEM-ZINC06094146

 MMsINC code: MMs03540315
Type: Neutral
Formula: C15H19N3O4
SMILES:   Oc1cc2c([nH]cc2CCNC(=O)C(N)CCC(O)=O)cc1
InChI:   InChI=1/C15H19N3O4/c16-12(2-4-14(20)21)15(22)17-6-5-9-8-18-13-3-1-10(19)7-11(9)13/h1,3,7-8,12,18-19H,2,4-6,16H2,(H,17,22)(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -1.29132  SlogP: 0.72427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034985  Sterimol/B1: 3.13652  Sterimol/B2: 3.55749  Sterimol/B3: 3.99731
  Sterimol/B4: 5.53007  Sterimol/L: 18.1245 
 
 Surface and Volume Properties
  Accessible surface: 571.31  Positive charged surface: 367.431  Negative charged surface: 199.157  Volume: 283.75
  Hydrophobic surface: 281.64  Hydrophilic surface: 289.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.